Browsing by Subject "Thermodynamics"
Now showing items 1-16 of 16
-
Acid-base and electrochemical properties of manganese meso(ortho- and meta-N-ethylpyridyl)porphyrins: potentiometric, spectrophotometric and spectroelectrochemical study of protolytic and redox equilibria.
(Dalton Trans, 2010-12-28)The difference in electrostatics and reduction potentials between manganese ortho-tetrakis(N-ethylpyridinium-2-yl)porphyrin (MnTE-2-PyP) and manganese meta-tetrakis(N-ethylpyridinium-3-yl)porphyrin (MnTE-3-PyP) is a challenging ... -
Analysis of High-Temperature Solar Selective Coating
(2018)Abundant and widely available solar energy is one possible solution to the increasing demands for clean energy. The Thermodynamics and Sustainable Energy Laboratory (T-SEL) in Duke University has been dedicated to investigating ... -
Application of Edwards' statistical mechanics to high-dimensional jammed sphere packings.
(Phys Rev E Stat Nonlin Soft Matter Phys, 2010-11)The isostatic jamming limit of frictionless spherical particles from Edwards' statistical mechanics [Song et al., Nature (London) 453, 629 (2008)] is generalized to arbitrary dimension d using a liquid-state description. ... -
Assessing the utility of thermodynamic features for microRNA target prediction under relaxed seed and no conservation requirements.
(PLoS One, 2011)BACKGROUND: Many computational microRNA target prediction tools are focused on several key features, including complementarity to 5'seed of miRNAs and evolutionary conservation. While these features allow for successful ... -
Conformational kinetics reveals affinities of protein conformational states.
(Proc Natl Acad Sci U S A, 2015-07-28)Most biological reactions rely on interplay between binding and changes in both macromolecular structure and dynamics. Practical understanding of this interplay requires detection of critical intermediates and determination ... -
Elucidating solvent contributions to solution reactions with ab initio QM/MM methods.
(J Phys Chem B, 2010-03-04)Computer simulations of reaction processes in solution in general rely on the definition of a reaction coordinate and the determination of the thermodynamic changes of the system along the reaction coordinate. The reaction ... -
Emergence of limit-periodic order in tiling models.
(Phys Rev E Stat Nonlin Soft Matter Phys, 2014-07)A two-dimensional (2D) lattice model defined on a triangular lattice with nearest- and next-nearest-neighbor interactions based on the Taylor-Socolar monotile is known to have a limit-periodic ground state. The system reaches ... -
Global Analysis of Protein Folding Thermodynamics for Disease State Characterization and Biomarker Discovery
(2015)Protein biomarkers can facilitate the diagnosis of many diseases such as cancer and they can be important for the development of effective therapeutic interventions. Current large-scale biomarker discovery and disease state ... -
Insights into Watson-Crick/Hoogsteen breathing dynamics and damage repair from the solution structure and dynamic ensemble of DNA duplexes containing m1A.
(Nucleic acids research, 2017-05)In the canonical DNA double helix, Watson-Crick (WC) base pairs (bps) exist in dynamic equilibrium with sparsely populated (∼0.02-0.4%) and short-lived (lifetimes ∼0.2-2.5 ms) Hoogsteen (HG) bps. To gain insights into transient ... -
Investigations into Multivalent Ligand Binding Thermodynamics
(2015)Virtually all biologically relevant functions and processes are mediated by non-covalent, molecular recognition events, demonstrating astonishingly diverse affinities and specificities. Despite extensive research, the origin ... -
Osmolyte-induced folding of an intrinsically disordered protein: folding mechanism in the absence of ligand.
(Biochemistry, 2010-06-29)Understanding the interconversion between thermodynamically distinguishable states present in a protein folding pathway provides not only the kinetics and energetics of protein folding but also insights into the functional ... -
Radium and barium removal through blending hydraulic fracturing fluids with acid mine drainage.
(Environ Sci Technol, 2014-01-21)Wastewaters generated during hydraulic fracturing of the Marcellus Shale typically contain high concentrations of salts, naturally occurring radioactive material (NORM), and metals, such as barium, that pose environmental ... -
Renewable Electricity Generation via Solar-Powered Methanol Reforming: Hybrid Proton Exchange Membrane Fuel Cell Systems Based on Novel Non-Concentrating, Intermediate-Temperature Solar Collectors
(2015)Tremendous research efforts have been conducted studying the capturing and conversion of solar energy. Solar thermal power systems offer a compelling opportunity for renewable energy utilization with high efficiencies and ... -
Thermodynamic analysis of a molecular chaperone binding to unfolded protein substrates.
(Biochemistry, 2010-02-16)Molecular chaperones are a highly diverse group of proteins that recognize and bind unfolded proteins to facilitate protein folding and prevent nonspecific protein aggregation. The mechanisms by which chaperones bind their ... -
Thermodynamic analysis of ligand-induced changes in protein thermal unfolding applied to high-throughput determination of ligand affinities with extrinsic fluorescent dyes.
(Biochemistry, 2010-12-28)The quantification of protein-ligand interactions is essential for systems biology, drug discovery, and bioengineering. Ligand-induced changes in protein thermal stability provide a general, quantifiable signature of binding ... -
Water exchange rates of water-soluble manganese(III) porphyrins of therapeutical potential.
(Dalton Trans, 2010-05-14)The activation parameters and the rate constants of the water-exchange reactions of Mn(III)TE-2-PyP(5+) (meso-tetrakis(N-ethylpyridinium-2-yl)porphyrin) as cationic, Mn(III)TnHex-2-PyP(5+) (meso-tetrakis(N-n-hexylpyridin...
